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IBS-ZINC05093323

 MMsINC code: MMs01922155
Type: Neutral
Formula: C24H19ClN2O3
SMILES:   Clc1cccc(N2C(=O)C3C(ON(C3c3ccccc3)c3ccccc3)C2=O)c1C
InChI:   InChI=1/C24H19ClN2O3/c1-15-18(25)13-8-14-19(15)26-23(28)20-21(16-9-4-2-5-10-16)27(30-22(20)24(26)29)17-11-6-3-7-12-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.88 g/mol  logS: -6.32448  SlogP: 4.79502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130258  Sterimol/B1: 3.03075  Sterimol/B2: 5.05293  Sterimol/B3: 5.39615
  Sterimol/B4: 7.61347  Sterimol/L: 14.9662 
 
 Surface and Volume Properties
  Accessible surface: 648.671  Positive charged surface: 302.263  Negative charged surface: 346.408  Volume: 381.25
  Hydrophobic surface: 570.859  Hydrophilic surface: 77.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.